3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione

C11H22N2OS2 — CID 24886196

IUPAC3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione
SMILESCCCCCCN1CN(CCO)CSC1=S
InChIInChI=1S/C11H22N2OS2/c1-2-3-4-5-6-13-9-12(7-8-14)10-16-11(13)15/h14H,2-10H2,1H3
InChIKeyWJURUPZKTFLOMV-UHFFFAOYSA-N
MW262.44 g/mol
LogP2.11
Rot. Bonds7

About 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione

3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 24886196) has the molecular formula C11H22N2OS2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID24886196
Molecular FormulaC11H22N2OS2
Molecular Weight262.44 g/mol
Exact Mass262.12
IUPAC Name3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione
SMILESCCCCCCN1CN(CCO)CSC1=S
InChIInChI=1S/C11H22N2OS2/c1-2-3-4-5-6-13-9-12(7-8-14)10-16-11(13)15/h14H,2-10H2,1H3
InChIKeyWJURUPZKTFLOMV-UHFFFAOYSA-N
XLogP2.11
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione (CID 24886196) is 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione is CCCCCCN1CN(CCO)CSC1=S.
What is the InChIKey of 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is WJURUPZKTFLOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS2/c1-2-3-4-5-6-13-9-12(7-8-14)10-16-11(13)15/h14H,2-10H2,1H3.
What are the key properties of 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione?
3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 262.44 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-(2-hydroxyethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 24886196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).